CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08661_p0 (8284)

Formula C₁₄H₂₁N₃O₄

MW 295.34

InChIKey XUSBTLVYPZUOAW-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.6

logP -0.4729

PSA 87.56

MR 80.8365

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.3779

PM7_Total_Energy_ev -3743.51472

PM7_Electronic_Energy_ev -27378.77526

PM7_Dipole_Debye 7.76403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.385

PM7_LUMO_Energy_ev -0.228

PM7_COSMO_Area_square_ang 313.52

PM7_COSMO_Volue_cubic_ang 352.42

PM7_Electron_Affinity_ev 0.228

PM7_Ionization_Energy_ev 9.385

PM7_Energy_Gap_ev 9.157

PM7_Global_Hardness_ev 4.5785

PM7_Global_Softness_ev 0.21841214371519058

PM7_Chemical_Potential_ev -4.8065

PM7_Electronigativity_ev 4.8065

PM7_Back_Donation_Energy_ev -1.144625

PM7_Electrophilicity_ev 2.522926968439445

OPENEYE_Name 1-[(2~{S},4~{R},5~{S})-4-hydroxy-5-(pyrrolidin-1-ylmethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

SMILES c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)CN3CCCC3)O)C

Canonical_SMILES O[C@@H]1C[C@H](O[C@H]1CN1CCCC1)n1cc(C)c(=O)[nH]c1=O

InChI 1/C14H21N3O4/c1-9-7-17(14(20)15-13(9)19)12-6-10(18)11(21-12)8-16-4-2-3-5-16/h7,10-12,18H,2-6,8H2,1H3,(H,15,19,20)/f/h15H

InChI_3D 1S/C14H21N3O4/c1-9-7-17(14(20)15-13(9)19)12-6-10(18)11(21-12)8-16-4-2-3-5-16/h7,10-12,18H,2-6,8H2,1H3,(H,15,19,20)/t10-,11+,12+/m1/s1

AuxInfo 1/1/N:13,5,6,8,9,7,1,14,2,10,11,12,3,4,15,17,16,21,18,19,20/E:(2,3)(4,5)/F:m/E:m/rA:42cCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;;s5;s6;s7;s10;s7;s2;s11;s3s4;s1s4s12;s8s9s14;d3;d4;s11s12;s10;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s21;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-4.5069,1.6242,0;-4.0096,.7549,0;1.0793,3.4898,0;-3.8329,2.3628,0;-3.0286,.9568,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-.8653,-.5012,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;-2.9192,1.9554,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1273,2.406,0;-1.0843,5.1667,0;-.4337,1.2538,0;-4.9128,1.3323,0;-4.8393,1.9977,0;-3.8578,.2785,0;-4.4674,.5537,0;1.2837,3.9461,0;1.5543,3.3338,0;-4.236,2.6586,0;-3.5818,2.7952,0;-2.5286,.9543,0;-2.9792,.4593,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;-.9789,5.6555,0;

Duplicates DB08661_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08661_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08661_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08661_p0.sdf

Formula	C₁₄H₂₁N₃O₄
MW	295.34
InChIKey	XUSBTLVYPZUOAW-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.6
logP	-0.4729
PSA	87.56
MR	80.8365
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.3779
PM7_Total_Energy_ev	-3743.51472
PM7_Electronic_Energy_ev	-27378.77526
PM7_Dipole_Debye	7.76403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.385
PM7_LUMO_Energy_ev	-0.228
PM7_COSMO_Area_square_ang	313.52
PM7_COSMO_Volue_cubic_ang	352.42
PM7_Electron_Affinity_ev	0.228
PM7_Ionization_Energy_ev	9.385
PM7_Energy_Gap_ev	9.157
PM7_Global_Hardness_ev	4.5785
PM7_Global_Softness_ev	0.21841214371519058
PM7_Chemical_Potential_ev	-4.8065
PM7_Electronigativity_ev	4.8065
PM7_Back_Donation_Energy_ev	-1.144625
PM7_Electrophilicity_ev	2.522926968439445
OPENEYE_Name	1-[(2~{S},4~{R},5~{S})-4-hydroxy-5-(pyrrolidin-1-ylmethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)CN3CCCC3)O)C
Canonical_SMILES	O[C@@H]1C[C@H](O[C@H]1CN1CCCC1)n1cc(C)c(=O)[nH]c1=O
InChI	1/C14H21N3O4/c1-9-7-17(14(20)15-13(9)19)12-6-10(18)11(21-12)8-16-4-2-3-5-16/h7,10-12,18H,2-6,8H2,1H3,(H,15,19,20)/f/h15H
InChI_3D	1S/C14H21N3O4/c1-9-7-17(14(20)15-13(9)19)12-6-10(18)11(21-12)8-16-4-2-3-5-16/h7,10-12,18H,2-6,8H2,1H3,(H,15,19,20)/t10-,11+,12+/m1/s1
AuxInfo	1/1/N:13,5,6,8,9,7,1,14,2,10,11,12,3,4,15,17,16,21,18,19,20/E:(2,3)(4,5)/F:m/E:m/rA:42cCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;;s5;s6;s7;s10;s7;s2;s11;s3s4;s1s4s12;s8s9s14;d3;d4;s11s12;s10;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s21;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-4.5069,1.6242,0;-4.0096,.7549,0;1.0793,3.4898,0;-3.8329,2.3628,0;-3.0286,.9568,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-.8653,-.5012,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;-2.9192,1.9554,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1273,2.406,0;-1.0843,5.1667,0;-.4337,1.2538,0;-4.9128,1.3323,0;-4.8393,1.9977,0;-3.8578,.2785,0;-4.4674,.5537,0;1.2837,3.9461,0;1.5543,3.3338,0;-4.236,2.6586,0;-3.5818,2.7952,0;-2.5286,.9543,0;-2.9792,.4593,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;-.9789,5.6555,0;
Duplicates	DB08661_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08661_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08661_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08661_p0.sdf